First-principles investigation of the impact of stress and lattice vibration on the hyperfine interactions of the nitrogen-vacancy center in diamond
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2023-10-30 |
| Journal | Physical review. B./Physical review. B |
| Authors | Mingzhe Liu, Xin Zhao, Tianyu Xie, Shaoyi Xu, Fazhan Shi |
| Institutions | Suzhou University of Science and Technology, University of Science and Technology of China |
| Citations | 2 |
Abstract
Section titled āAbstractāThe hyperfine interactions between the electronic spin of the nitrogen-vacancy (NV) center in diamond and its surrounding nuclear spins are essential for quantum sensing and information processing. However, these interactions can be influenced by strains and lattice vibrations, causing changes in the resonant frequencies and thus the decoherence of multispin system. We used first-principles calculations to obtain the linear response of the hyperfine tensors to all the independent strain components and then converted it to stress response using the elastic tensor, which was obtained via first principles calculation as well. Additionally, we obtained the thermal expansion relation $V(T,P)$ for the NV center from first-principles calculations, rather than relying on experimental data for pristine diamond. This enabled us to calculate the hyperfine tensors as a function of thermal state variables $T$ and $P$, i.e., $\mathbit{A}(T,P)$, with the previously overlooked volume-dependence of the vibrational contribution included. For the $^{14}\mathrm{N}$ nucleus, the hyperfine interaction variation is mainly due to the vibrational contribution ${\mathbit{A}}{\text{ph}}$, which is insensitive to volume changes due to the near cancellation of two volume-dependent terms. For the surrounding $^{13}\mathrm{C}$ nuclei, our calculations confirm previous findings that both the change of the static term ${\mathbit{A}}{0}$ by thermal expansion and the vibration term ${\mathbit{A}}_{\text{ph}}$ are important. Our results reveal a complex interplay among structural, electronic, and vibrational properties of the NV center system and present a comprehensive method for calculating small variations of physical quantities due to external perturbation.